Conventional energetic materials such as RDX, TNT and ammonium perchlorate are more and more questioned by the international community because of their toxicity, both toward the environment and the users. Therefore, it is imperative to develop, for the future, other energetic materials with less impact on the health of our soldiers and the environment. The synthesis of new compounds that are rich in nitrogen and stable under ambient conditions could be an alternative. The synthesis of new compounds based on heterocyclic systems stabilized by aromatization could lead to additives that are rich in nitrogen, and characterized by positive heats of formation and high densities. The fast and precise evaluation by modeling of these important properties, namely heat of formation and density, would largely simplify the design process of these types of materials. Seven recently synthesized [Garnier & al., Synlett, 3, 0472 (2006)] novel 1,2,4-triazine-based compounds were selected for this purpose. For the validation of the model, a molecule (DAAT), similar to the seven other ones was selected because its experimental properties are known [Kerth & al., Propellants, Explosives, Pyrotechnics, 27, 111 (2002)].